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N-Methyl-P-Toluenesulfonamide
CAS: 640-61-9 | C8H11NO2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
640-61-9
Molecular Formula:
C8H11NO2S
Molecular Mass:
185.25 g/mol
Names and Synonyms:
N-Methyl-P-Toluenesulfonamide
Benzenesulfonamide, N,4-dimethyl-
p-Toluenesulfonamide, N-methyl-
N,4-Dimethylbenzenesulfonamide
N-Methyl-p-toluenesulfonamide
(p-Tolylsulfonyl)methylamine
N-Methyl-p-toluenesulphonamide
N-Methyl-4-methylbenzenesulfonamide
4,N-Dimethylbenzenesulfonamide
NSC 2223
NSC 36991
N-Methyl-para-toluenesulfonamide
4-Methyl-N-methylbenzenesulfonamide
Identifiers:
SMILES:
CNS(=O)(=O)c1ccc(C)cc1
InChI:
InChI=1S/C8H11NO2S/c1-7-3-5-8(6-4-7)12(10,11)9-2/h3-6,9H,1-2H3
Key Properties
Melting Point
78.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.25 g/mol | CAS Common Chemistry |
| 185.248 g/mol | RDKit | |
| 185.051049592 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2S/c1-7-3-5-8(6-4-7)12(10,11)9-2/h3-6,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWLOGZRVYXAHRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78.5 °C | CAS Common Chemistry |
| Name | N-Methyl-p-toluenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 0.9031199999999999 | RDKit |
| Molar Refractivity | 47.42450000000002 | RDKit |
